2-[4-[amino-(3-carbamoylphenyl)carbamoyl]-3-fluorophenyl]piperidine-1-carboxylic acid

C20H21FN4O4 — CID 69478670

IUPAC2-[4-[amino-(3-carbamoylphenyl)carbamoyl]-3-fluorophenyl]piperidine-1-carboxylic acid
SMILESNC(=O)c1cccc(N(N)C(=O)c2ccc(C3CCCCN3C(=O)O)cc2F)c1
InChIInChI=1S/C20H21FN4O4/c21-16-11-12(17-6-1-2-9-24(17)20(28)29)7-8-15(16)19(27)25(23)14-5-3-4-13(10-14)18(22)26/h3-5,7-8,10-11,17H,1-2,6,9,23H2,(H2,22,26)(H,28,29)
InChIKeyAWEMAKBUHQTALC-UHFFFAOYSA-N
MW400.41 g/mol
LogP2.65
Rot. Bonds4

About 2-[4-[amino-(3-carbamoylphenyl)carbamoyl]-3-fluorophenyl]piperidine-1-carboxylic acid

2-[4-[amino-(3-carbamoylphenyl)carbamoyl]-3-fluorophenyl]piperidine-1-carboxylic acid (PubChem CID 69478670) has the molecular formula C20H21FN4O4 and a molecular weight of 400.41 g/mol. Its IUPAC name is 2-[4-[amino-(3-carbamoylphenyl)carbamoyl]-3-fluorophenyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[4-[amino-(3-carbamoylphenyl)carbamoyl]-3-fluorophenyl]piperidine-1-carboxylic acid
PubChem CID69478670
Molecular FormulaC20H21FN4O4
Molecular Weight400.41 g/mol
Exact Mass400.15
IUPAC Name2-[4-[amino-(3-carbamoylphenyl)carbamoyl]-3-fluorophenyl]piperidine-1-carboxylic acid
SMILESNC(=O)c1cccc(N(N)C(=O)c2ccc(C3CCCCN3C(=O)O)cc2F)c1
InChIInChI=1S/C20H21FN4O4/c21-16-11-12(17-6-1-2-9-24(17)20(28)29)7-8-15(16)19(27)25(23)14-5-3-4-13(10-14)18(22)26/h3-5,7-8,10-11,17H,1-2,6,9,23H2,(H2,22,26)(H,28,29)
InChIKeyAWEMAKBUHQTALC-UHFFFAOYSA-N
XLogP2.65
TPSA129.96 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-cyano-3-fluorophenyl)pyrrolidine-1-carboxylic acid
CID 126482568
2-fluoro-4-(1-phenylmethoxycarbonylpyrrolidin-2-yl)benzoic acid
CID 66621304
2-(3-fluorophenyl)piperidine-1-carboxamide
CID 141445896
2-(4-methylphenyl)piperidine-1-carboxylic acid
CID 142773311
benzyl 2-(3-fluoro-4-methoxycarbonylphenyl)pyrrolidine-1-carboxylate
CID 66621283
3-[cyclopentyl(methyl)amino]benzamide
CID 66960912
tert-butyl 2-(4-amino-3-fluorophenyl)piperidine-1-carboxylate
CID 83404783
[2-(4-fluorophenyl)piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 70775438
2-pyridin-3-ylpiperidine-1-carboxylic acid
CID 67067085
phenyl-[(2R)-2-quinolin-6-ylpiperidin-1-yl]methanone
CID 124501089
(3-fluorophenyl)-[2-(4-fluorophenyl)pyrrolidin-1-yl]methanone
CID 50747006
(2R)-2-pyridazin-4-ylpiperidine-1-carboxylic acid
CID 135283972

Frequently Asked Questions

What is the IUPAC name of 2-[4-[amino-(3-carbamoylphenyl)carbamoyl]-3-fluorophenyl]piperidine-1-carboxylic acid?
The IUPAC name of 2-[4-[amino-(3-carbamoylphenyl)carbamoyl]-3-fluorophenyl]piperidine-1-carboxylic acid (CID 69478670) is 2-[4-[amino-(3-carbamoylphenyl)carbamoyl]-3-fluorophenyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 2-[4-[amino-(3-carbamoylphenyl)carbamoyl]-3-fluorophenyl]piperidine-1-carboxylic acid?
The canonical SMILES for 2-[4-[amino-(3-carbamoylphenyl)carbamoyl]-3-fluorophenyl]piperidine-1-carboxylic acid is NC(=O)c1cccc(N(N)C(=O)c2ccc(C3CCCCN3C(=O)O)cc2F)c1.
What is the InChIKey of 2-[4-[amino-(3-carbamoylphenyl)carbamoyl]-3-fluorophenyl]piperidine-1-carboxylic acid?
The InChIKey is AWEMAKBUHQTALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O4/c21-16-11-12(17-6-1-2-9-24(17)20(28)29)7-8-15(16)19(27)25(23)14-5-3-4-13(10-14)18(22)26/h3-5,7-8,10-11,17H,1-2,6,9,23H2,(H2,22,26)(H,28,29).
What are the key properties of 2-[4-[amino-(3-carbamoylphenyl)carbamoyl]-3-fluorophenyl]piperidine-1-carboxylic acid?
2-[4-[amino-(3-carbamoylphenyl)carbamoyl]-3-fluorophenyl]piperidine-1-carboxylic acid has a molecular weight of 400.41 g/mol, XLogP of 2.65, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[amino-(3-carbamoylphenyl)carbamoyl]-3-fluorophenyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 69478670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).